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# fmt: off
# Copyright 2008, 2009
# CAMd (see accompanying license files for details).
import warnings
class CLICommand:
"""ASE's graphical user interface.
ASE-GUI. See the online manual
(https://ase-lib.org/ase/gui/gui.html)
for more information.
"""
@staticmethod
def add_arguments(parser):
add = parser.add_argument
add('filenames', nargs='*',
help='Files to open. Append @SLICE to a filename to pick '
'a subset of images from that file. See --image-number '
'for SLICE syntax.')
add('-n', '--image-number', metavar='SLICE', default=':',
help='Pick individual image or slice from each of the files. '
'SLICE can be a number or a Python slice-like expression '
'such as :STOP, START:STOP, or START:STOP:STEP, '
'where START, STOP, and STEP are integers. '
'Indexing counts from 0. '
'Negative numbers count backwards from last image. '
'Using @SLICE syntax for a filename overrides this option '
'for that file.')
add('-r', '--repeat',
default='1',
help='Repeat unit cell. Use "-r 2" or "-r 2,3,1".')
add('-R', '--rotations', default='',
help='Examples: "-R -90x", "-R 90z,-30x".')
add('-o', '--output', metavar='FILE',
help='Write configurations to FILE.')
add('-g', '--graph',
# TRANSLATORS: EXPR abbreviates 'expression'
metavar='EXPR',
help='Plot x,y1,y2,... graph from configurations or '
'write data to sdtout in terminal mode. Use the '
'symbols: i, s, d, fmax, e, ekin, A, R, E and F. See '
'https://ase-lib.org/ase/gui/gui.html'
'#plotting-data for more details.')
add('-t', '--terminal',
action='store_true',
default=False,
help='Run in terminal window - no GUI.')
add('--interpolate',
type=int, metavar='N',
help='Interpolate N images between 2 given images.')
add('-b', '--bonds',
action='store_true',
default=False,
help='Draw bonds between atoms.')
add('-s', '--scale', dest='radii_scale', metavar='FLOAT',
default=None, type=float,
help='Scale covalent radii.')
@staticmethod
def run(args):
from ase.atoms import Atoms
from ase.gui.images import Images
images = Images()
if args.filenames:
images.read(args.filenames, args.image_number)
else:
images.initialize([Atoms()])
if args.interpolate:
images.interpolate(args.interpolate)
if args.repeat != '1':
r = args.repeat.split(',')
if len(r) == 1:
r = 3 * r
images.repeat_images([int(c) for c in r])
if args.radii_scale:
images.scale_radii(args.radii_scale)
if args.output is not None:
warnings.warn('You should be using "ase convert ..." instead!')
images.write(args.output, rotations=args.rotations)
args.terminal = True
if args.terminal:
if args.graph is not None:
data = images.graph(args.graph)
for line in data.T:
for x in line:
print(x, end=' ')
print()
else:
import os
from ase.gui.gui import GUI
backend = os.environ.get('MPLBACKEND', '')
if backend == 'module://ipykernel.pylab.backend_inline':
# Jupyter should not steal our windows
del os.environ['MPLBACKEND']
gui = GUI(images, args.rotations, args.bonds, args.graph)
gui.run()
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